1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H29ClFN9O — CID 118019072

IUPAC1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NCCc3nccn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C29H29ClFN9O/c1-4-23(41)39-11-13-40(14-12-39)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-34-37-21)26(31)27(18)35-29(36-28)33-8-7-22-32-9-10-38(22)3/h4-6,9-10,15-16H,1,7-8,11-14H2,2-3H3,(H,34,37)(H,33,35,36)
InChIKeyFWKVCCLKHXNGAP-UHFFFAOYSA-N
MW574.06 g/mol
LogP4.50
Rot. Bonds7

About 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019072) has the molecular formula C29H29ClFN9O and a molecular weight of 574.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019072
Molecular FormulaC29H29ClFN9O
Molecular Weight574.06 g/mol
Exact Mass573.22
IUPAC Name1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NCCc3nccn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C29H29ClFN9O/c1-4-23(41)39-11-13-40(14-12-39)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-34-37-21)26(31)27(18)35-29(36-28)33-8-7-22-32-9-10-38(22)3/h4-6,9-10,15-16H,1,7-8,11-14H2,2-3H3,(H,34,37)(H,33,35,36)
InChIKeyFWKVCCLKHXNGAP-UHFFFAOYSA-N
XLogP4.50
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019072) is 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCc3nccn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FWKVCCLKHXNGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN9O/c1-4-23(41)39-11-13-40(14-12-39)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-34-37-21)26(31)27(18)35-29(36-28)33-8-7-22-32-9-10-38(22)3/h4-6,9-10,15-16H,1,7-8,11-14H2,2-3H3,(H,34,37)(H,33,35,36).
What are the key properties of 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 574.06 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).